Our computational resources
Jaguar 7.6
An ab initio program for fast camputations of larger molecules developed by Schrödinger. The electronic integrals needed to perform LMP2 and DFT calculations may be computed using a pseudospectral approach which significantly improves the computational efficiency without sacrificing accuracy.
ManualOfficial website | Macromodel 9.6
Combines leading force fields, accurate effective solvation models, and advanced conformational searching methods to provide the most complete molecular modeling package suitable for a wide array of research. Produced by Schrödinger.
ManualOfficial website |
Maestro 8.0
A visual molecular modeling interface that works with Schrödinger software. Can be downloaded free of charge for academic use from Schrödinger website.
ManualOfficial website | Molpro 2006.1
A sophisticated ab initio program with a wide range of implemented computational methods. Used primarily for very accurate calculations of small molecules.
ManualOfficial website |
Psi 3.2
A freely available ab initio program with an open source code written in C. Designed for accurate calculations of small- to medium-sized molecules.
ManualOfficial website | QSite 5.0
A high-performance QM/MM program produced by Schrödinger, LLC. QSite applies quantum mechanics to the reactive center of a protein active site and molecular mechanics to the rest of the system.
ManualOfficial website |